Adsorption of hydrogen on b.c.c. transition-metal surfaces

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Abstract
The authors calculate the binding energy, the equilibrium bond-length, the surface diffusion activation energy at 0K and the stretch vibration frequency of H adsorbed on the (100) and (110) faces of b.c.c. transition metals. They use a tight-binding model taking into account electronic correlation effects and we add a phenomenological repulsive potential of the Born-Mayer type to ensure stability. The effective atomic-levels of all atoms are fixed by change-neutrality conditions. In agreement with experiments they find a slow decrease of the binding energy of H along a transition series and they find that the most stable site is not always the site with the highest coordination available on the surface.